(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

C46H82O9Si2 — CID 10887374

IUPAC(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]2C)OC1=O
InChIInChI=1S/C46H82O9Si2/c1-28(2)41-34(8)38(53-57(55-41,45(10,11)12)46(13,14)15)27-36(47)33(7)40(48)35(9)43-37(50-16)23-21-22-29(3)24-31(5)42(54-56(18,19)20)32(6)25-30(4)26-39(51-17)44(49)52-43/h21-23,25-26,28,31-35,37-38,40-43,48H,24,27H2,1-20H3/b23-21+,29-22+,30-25+,39-26-/t31-,32+,33+,34-,35-,37-,38+,40-,41+,42-,43+/m0/s1
InChIKeyCICMAVYQLSJZFZ-AUYKBAKKSA-N
MW835.32 g/mol
LogP10.50
Rot. Bonds11

About (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one

(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (PubChem CID 10887374) has the molecular formula C46H82O9Si2 and a molecular weight of 835.32 g/mol. Its IUPAC name is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.

Molecular Properties

Compound Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
PubChem CID10887374
Molecular FormulaC46H82O9Si2
Molecular Weight835.32 g/mol
Exact Mass834.55
IUPAC Name(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]2C)OC1=O
InChIInChI=1S/C46H82O9Si2/c1-28(2)41-34(8)38(53-57(55-41,45(10,11)12)46(13,14)15)27-36(47)33(7)40(48)35(9)43-37(50-16)23-21-22-29(3)24-31(5)42(54-56(18,19)20)32(6)25-30(4)26-39(51-17)44(49)52-43/h21-23,25-26,28,31-35,37-38,40-43,48H,24,27H2,1-20H3/b23-21+,29-22+,30-25+,39-26-/t31-,32+,33+,34-,35-,37-,38+,40-,41+,42-,43+/m0/s1
InChIKeyCICMAVYQLSJZFZ-AUYKBAKKSA-N
XLogP10.50
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.32
LogP ≤ 510.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one with MolForge

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Related Compounds

(3E,5E,7R,8R,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164615334
(3E,5E,7R,8R,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S,6E,8E)-3-hydroxy-4,8,10-trimethyl-5-oxoundeca-6,8-dien-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 164617822
(3E,5E,7R,8S,9S,11E,13E,15S)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 13535455
(3Z,5E,7R,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5R,6R)-2-hydroxy-5-methyl-4-oxo-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraene-2,8-dione
CID 10746418
Bafilomycin D
CID 6438812
Micromonospolide C
CID 21593294
(3E,5E,7R,8S,9R,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8,10-dihydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 51032553
16-(3,9-Dihydroxy-4,8-dimethyl-5-oxotetradeca-6,10,12-trien-2-yl)-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 73809781
CID 139584051
CID 139584051
(2S,3R,4S)-3-Hydroxy-4-((4E,6E,12E,14Z)-(2R,3S,9S,10S,11R)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)-2-methyl-pentanoic acid
CID 9848597
(2S,3R,4S)-4-((4E,6E,12E,14Z)-(2R,3S,9S,11R)-3,15-Dimethoxy-7,9,11,13-tetramethyl-10,16-dioxo-oxacyclohexadeca-4,6,12,14-tetraen-2-yl)-3-hydroxy-2-methyl-pentanoic acid methyl ester
CID 10649263
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,5R,6R)-2-hydroxy-5-methyl-4-oxo-6-propan-2-yloxan-2-yl]pentan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 10908281

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The IUPAC name of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one (CID 10887374) is (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one.
What is the SMILES notation for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The canonical SMILES for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O[Si](C)(C)C)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)C(=O)C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@H](C(C)C)[C@H]2C)OC1=O.
What is the InChIKey of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
The InChIKey is CICMAVYQLSJZFZ-AUYKBAKKSA-N. The full InChI is InChI=1S/C46H82O9Si2/c1-28(2)41-34(8)38(53-57(55-41,45(10,11)12)46(13,14)15)27-36(47)33(7)40(48)35(9)43-37(50-16)23-21-22-29(3)24-31(5)42(54-56(18,19)20)32(6)25-30(4)26-39(51-17)44(49)52-43/h21-23,25-26,28,31-35,37-38,40-43,48H,24,27H2,1-20H3/b23-21+,29-22+,30-25+,39-26-/t31-,32+,33+,34-,35-,37-,38+,40-,41+,42-,43+/m0/s1.
What are the key properties of (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one?
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one has a molecular weight of 835.32 g/mol, XLogP of 10.50, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-6-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]-3-hydroxy-4-methyl-5-oxohexan-2-yl]-3,15-dimethoxy-5,7,9,11-tetramethyl-8-trimethylsilyloxy-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one is sourced from PubChem (CID 10887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).